(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-ethyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

• ChemBase编号: 208813
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)CC
• Canonical SMILES: CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23N3O5/c1-2-13-5-7-16-15(10-13)25(24(31)26-16)21-20(17-4-3-9-27(17)25)22(29)28(23(21)30)14-6-8-18-19(11-14)33-12-32-18/h5-8,10-11,17,20-21H,2-4,9,12H2,1H3,(H,26,31)/t17-,20+,21-,25+/m0/s1
• InChIKey: AOGIBEHNSIMDBK-DNBVQBCISA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-ethyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• IUPAC传统名: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-ethyl-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

登记号

• PubChem SID: 164264723
• PubChem CID: 16402443

理论计算性质

• Acid pKa: 11.48488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40743506
• LogD (pH = 7.4): 2.1255684
• Log P: 2.6381316
• 摩尔折射率: 118.3664 cm^3
• 极化性: 45.513893 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers (6:1)
• 分类: Derivatives & analogs of Natural Compounds